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-1.7713 -3.3615 0.8375 -2.9888 1.7341 1.3466 2.2433 2.0495 -1.0302 1.7185 0.2614 -1.88 -2.2632 -0.3245 1.16 -3.3864 -1.8902 -0.0045 -0.3573 -2.3984 -2.5504 1.7381 1.6229 0.3415 -1.0875 -1.5719 -0.2369 2.9229 3.3712 2.3438 1.1948 2.1634 1.9849 0.546 0.8657 -0.7924 0.1903 0.5213 -1.0935 -2.9132 -1.4963 -4.3053 1.8903 1.0867 3.6287 2.7899 2.4729 -0.8156 -1.4484 -1.78 1.4799 1.2558 2.8107 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042CA32A00000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 160.7149 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 76.224 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18335994104010163177 11285246 1 18267564953402861655 11445158 3 17169579396374781445 11991303 11 17822587026895537219 12633046 712 18334864896788780734 12788726 201 18054482936955628377 140371 6 18122614226405465340 14068700 686 17983007053869364232 15200665 1 18411703171104323985 15357212 105 18191331427220710068 15361156 5 18201165386505067100 15927050 60 18265339400498890483 16114785 44 18341614867174903073 19319366 153 18048889485081859383 23559900 14 17988352677613526696 3380486 145 17404566170943238233 4058900 60 17903371311632280921 4073 2 18411701015632296576 4409770 3 17753025466282324719 5080951 261 17459736198202139177 563151 248 18059862736229838901 563151 40 18338802196166432565 57527585 103 18190172567823703025 59755656 520 18187936010526866693 613672 6 17905042904408992530 6371380 46 18267027163616013728 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 850.45 13.51 7.43 3.15 20.44 6.83 2.29 -10.43 3.14 -6.02 -5.79 -2.9 1.8 1.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1789.685 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 478 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 3 20 34 42 29 25 37 38 35 41 5 21 23 30 15 33 31 24 36 12 13 40 28 39 27 11 43 17 7 9 26 14 18 10 32 6 22 8 4 19 1 16 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 -0.18 10 -0.66 11 -0.48 12 0.3 18 0.36 19 0.57 2 -0.56 20 0.06 21 0.34 23 0.3 24 0.57 26 0.57 27 0.12 28 -0.14 29 0.66 3 -0.57 30 0.28 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 0.18 39 -0.15 4 -0.57 40 0.08 41 -0.15 42 -0.15 43 0.28 44 0.28 5 -0.65 6 -0.68 7 -0.57 74 0.15 75 0.15 76 0.15 77 0.15 78 0.5 79 0.4 8 -0.36 80 0.15 81 0.15 9 -0.36 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 22 31 32 hydrophobe 3 5 7 29 anion 6 12 13 14 15 16 17 rings 6 27 28 34 35 36 38 rings 6 33 37 39 40 41 42 rings 7 2 11 21 24 26 27 28 rings 44 3 2 1 0 0 0 0 1 2